3-[tert-butyl(diphenyl)silyl]oxy-2-pyrimidin-2-ylpropane-1-thiol

C23H28N2OSSi — CID 170983923

IUPAC3-[tert-butyl(diphenyl)silyl]oxy-2-pyrimidin-2-ylpropane-1-thiol
SMILESCC(C)(C)[Si](OCC(CS)c1ncccn1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2OSSi/c1-23(2,3)28(20-11-6-4-7-12-20,21-13-8-5-9-14-21)26-17-19(18-27)22-24-15-10-16-25-22/h4-16,19,27H,17-18H2,1-3H3
InChIKeyJLZLUJAHDKQQLZ-UHFFFAOYSA-N
MW408.64 g/mol
LogP4.07
Rot. Bonds7

About 3-[tert-butyl(diphenyl)silyl]oxy-2-pyrimidin-2-ylpropane-1-thiol

3-[tert-butyl(diphenyl)silyl]oxy-2-pyrimidin-2-ylpropane-1-thiol (PubChem CID 170983923) has the molecular formula C23H28N2OSSi and a molecular weight of 408.64 g/mol. Its IUPAC name is 3-[tert-butyl(diphenyl)silyl]oxy-2-pyrimidin-2-ylpropane-1-thiol.

Molecular Properties

Compound Name3-[tert-butyl(diphenyl)silyl]oxy-2-pyrimidin-2-ylpropane-1-thiol
PubChem CID170983923
Molecular FormulaC23H28N2OSSi
Molecular Weight408.64 g/mol
Exact Mass408.17
IUPAC Name3-[tert-butyl(diphenyl)silyl]oxy-2-pyrimidin-2-ylpropane-1-thiol
SMILESCC(C)(C)[Si](OCC(CS)c1ncccn1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2OSSi/c1-23(2,3)28(20-11-6-4-7-12-20,21-13-8-5-9-14-21)26-17-19(18-27)22-24-15-10-16-25-22/h4-16,19,27H,17-18H2,1-3H3
InChIKeyJLZLUJAHDKQQLZ-UHFFFAOYSA-N
XLogP4.07
TPSA35.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.64
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-sulfanylpropan-2-ol
CID 15451317
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
tert-butyl-diphenyl-[(2R)-2-quinolin-4-ylpropoxy]silane
CID 101225557
tert-butyl-(3-iodo-2-methylpropoxy)-diphenylsilane
CID 14262200
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-chloropropan-2-ol
CID 124630717
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-1-ol
CID 11771817
(2R)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol
CID 129407863
2-[(5-bromo-2-pyridinyl)oxy]propoxy-tert-butyl-diphenylsilane
CID 140794946
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one
CID 87903767
tert-butyl-(2-iodoethoxy)-diphenylsilane
CID 11269862
2-bromo-3-[tert-butyl(diphenyl)silyl]oxypropanal
CID 101084153

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(diphenyl)silyl]oxy-2-pyrimidin-2-ylpropane-1-thiol?
The IUPAC name of 3-[tert-butyl(diphenyl)silyl]oxy-2-pyrimidin-2-ylpropane-1-thiol (CID 170983923) is 3-[tert-butyl(diphenyl)silyl]oxy-2-pyrimidin-2-ylpropane-1-thiol.
What is the SMILES notation for 3-[tert-butyl(diphenyl)silyl]oxy-2-pyrimidin-2-ylpropane-1-thiol?
The canonical SMILES for 3-[tert-butyl(diphenyl)silyl]oxy-2-pyrimidin-2-ylpropane-1-thiol is CC(C)(C)[Si](OCC(CS)c1ncccn1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[tert-butyl(diphenyl)silyl]oxy-2-pyrimidin-2-ylpropane-1-thiol?
The InChIKey is JLZLUJAHDKQQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2OSSi/c1-23(2,3)28(20-11-6-4-7-12-20,21-13-8-5-9-14-21)26-17-19(18-27)22-24-15-10-16-25-22/h4-16,19,27H,17-18H2,1-3H3.
What are the key properties of 3-[tert-butyl(diphenyl)silyl]oxy-2-pyrimidin-2-ylpropane-1-thiol?
3-[tert-butyl(diphenyl)silyl]oxy-2-pyrimidin-2-ylpropane-1-thiol has a molecular weight of 408.64 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(diphenyl)silyl]oxy-2-pyrimidin-2-ylpropane-1-thiol is sourced from PubChem (CID 170983923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).